(2R,5R)-2-imidazol-1-yl-6,8-dioxabicyclo[3.2.1]octane-4,4-diol

C9H12N2O4 — CID 25075951

IUPAC(2R,5R)-2-imidazol-1-yl-6,8-dioxabicyclo[3.2.1]octane-4,4-diol
SMILESOC1(O)C[C@@H](n2ccnc2)C2CO[C@@H]1O2
InChIInChI=1S/C9H12N2O4/c12-9(13)3-6(11-2-1-10-5-11)7-4-14-8(9)15-7/h1-2,5-8,12-13H,3-4H2/t6-,7?,8-/m1/s1
InChIKeyZVAOBMDOBDVDJM-OECOWPMFSA-N
MW212.20 g/mol
LogP-0.75
Rot. Bonds1

About (2R,5R)-2-imidazol-1-yl-6,8-dioxabicyclo[3.2.1]octane-4,4-diol

(2R,5R)-2-imidazol-1-yl-6,8-dioxabicyclo[3.2.1]octane-4,4-diol (PubChem CID 25075951) has the molecular formula C9H12N2O4 and a molecular weight of 212.20 g/mol. Its IUPAC name is (2R,5R)-2-imidazol-1-yl-6,8-dioxabicyclo[3.2.1]octane-4,4-diol.

Molecular Properties

Compound Name(2R,5R)-2-imidazol-1-yl-6,8-dioxabicyclo[3.2.1]octane-4,4-diol
PubChem CID25075951
Molecular FormulaC9H12N2O4
Molecular Weight212.20 g/mol
Exact Mass212.08
IUPAC Name(2R,5R)-2-imidazol-1-yl-6,8-dioxabicyclo[3.2.1]octane-4,4-diol
SMILESOC1(O)C[C@@H](n2ccnc2)C2CO[C@@H]1O2
InChIInChI=1S/C9H12N2O4/c12-9(13)3-6(11-2-1-10-5-11)7-4-14-8(9)15-7/h1-2,5-8,12-13H,3-4H2/t6-,7?,8-/m1/s1
InChIKeyZVAOBMDOBDVDJM-OECOWPMFSA-N
XLogP-0.75
TPSA76.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.20
LogP ≤ 5-0.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,5R)-2-imidazol-1-yl-6,8-dioxabicyclo[3.2.1]octane-4,4-diol?
The IUPAC name of (2R,5R)-2-imidazol-1-yl-6,8-dioxabicyclo[3.2.1]octane-4,4-diol (CID 25075951) is (2R,5R)-2-imidazol-1-yl-6,8-dioxabicyclo[3.2.1]octane-4,4-diol.
What is the SMILES notation for (2R,5R)-2-imidazol-1-yl-6,8-dioxabicyclo[3.2.1]octane-4,4-diol?
The canonical SMILES for (2R,5R)-2-imidazol-1-yl-6,8-dioxabicyclo[3.2.1]octane-4,4-diol is OC1(O)C[C@@H](n2ccnc2)C2CO[C@@H]1O2.
What is the InChIKey of (2R,5R)-2-imidazol-1-yl-6,8-dioxabicyclo[3.2.1]octane-4,4-diol?
The InChIKey is ZVAOBMDOBDVDJM-OECOWPMFSA-N. The full InChI is InChI=1S/C9H12N2O4/c12-9(13)3-6(11-2-1-10-5-11)7-4-14-8(9)15-7/h1-2,5-8,12-13H,3-4H2/t6-,7?,8-/m1/s1.
What are the key properties of (2R,5R)-2-imidazol-1-yl-6,8-dioxabicyclo[3.2.1]octane-4,4-diol?
(2R,5R)-2-imidazol-1-yl-6,8-dioxabicyclo[3.2.1]octane-4,4-diol has a molecular weight of 212.20 g/mol, XLogP of -0.75, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5R)-2-imidazol-1-yl-6,8-dioxabicyclo[3.2.1]octane-4,4-diol is sourced from PubChem (CID 25075951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).